Developing

some of of regulations

1. use pytorch-lightning, only the last system use pl.LightningModule
2. Use accelarating technique like register buffer

Introduction

This is a long-term support AI & simulation based project for molecule design, including inverse molcule generation and molcule properties prediction.

model

The model contains up-to-date ML and DL models including LM(languidge model), GM(graph model), RL(reinforce learning), etc.

utils

utils contains pre & post data procession tools

instance

instance contains molecule/structure designing examples.

TODO

After impletement of one simple instance and one complete workflow for polymer, I will add it to pypi.